6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione

C13H6BrClF2N2S — CID 107529212

IUPAC6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc(Cl)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)c1
InChIInChI=1S/C13H6BrClF2N2S/c14-7-4-10-12(5-9(7)17)19(13(20)18-10)11-3-6(16)1-2-8(11)15/h1-5H,(H,18,20)
InChIKeySEFFOMQXRHYBHF-UHFFFAOYSA-N
MW375.63 g/mol
LogP5.38
Rot. Bonds1

About 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 107529212) has the molecular formula C13H6BrClF2N2S and a molecular weight of 375.63 g/mol. Its IUPAC name is 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID107529212
Molecular FormulaC13H6BrClF2N2S
Molecular Weight375.63 g/mol
Exact Mass373.91
IUPAC Name6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc(Cl)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)c1
InChIInChI=1S/C13H6BrClF2N2S/c14-7-4-10-12(5-9(7)17)19(13(20)18-10)11-3-6(16)1-2-8(11)15/h1-5H,(H,18,20)
InChIKeySEFFOMQXRHYBHF-UHFFFAOYSA-N
XLogP5.38
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660323
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 116737804
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
5-bromo-3-(2-bromo-3-chlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103480565
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088419
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 107529212) is 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1ccc(Cl)c(-n2c(=S)[nH]c3cc(Br)c(F)cc32)c1.
What is the InChIKey of 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is SEFFOMQXRHYBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF2N2S/c14-7-4-10-12(5-9(7)17)19(13(20)18-10)11-3-6(16)1-2-8(11)15/h1-5H,(H,18,20).
What are the key properties of 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 375.63 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107529212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).